Thijs Vlugt,
M. (Marijn) Van Huis,
L.C. (Li-Chiang) Lin,
W.J. (Wim) Buijs,
Version 1 of Dataset published 2016 via TU Delft
Atomistic understanding of cation exchange in PbS nanocrystals using simulations with pseudoligands, Z. Fan, L-C. Lin, W. Buijs, T.J.H. Vlugt, M.A. van Huis Nature Communications, doi:10.1038/ncomms11503 Sample input files for a MD simulation of 4.7-nm PbS NC in psuedoligands at 550K. Simulations were performed using the LAMMPS code (version 01Nov13). LAMMPS can de downloaded from: http://lammps.sandia.gov